3-methyl-1-[3-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazol-4-yl]butan-1-amine

C13H20N4O — CID 114704584

IUPAC3-methyl-1-[3-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazol-4-yl]butan-1-amine
SMILESCc1cc(Cn2cncc2C(N)CC(C)C)no1
InChIInChI=1S/C13H20N4O/c1-9(2)4-12(14)13-6-15-8-17(13)7-11-5-10(3)18-16-11/h5-6,8-9,12H,4,7,14H2,1-3H3
InChIKeyBJSLKGCBSJRZEQ-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.27
Rot. Bonds5

About 3-methyl-1-[3-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazol-4-yl]butan-1-amine

3-methyl-1-[3-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazol-4-yl]butan-1-amine (PubChem CID 114704584) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-methyl-1-[3-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name3-methyl-1-[3-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazol-4-yl]butan-1-amine
PubChem CID114704584
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name3-methyl-1-[3-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazol-4-yl]butan-1-amine
SMILESCc1cc(Cn2cncc2C(N)CC(C)C)no1
InChIInChI=1S/C13H20N4O/c1-9(2)4-12(14)13-6-15-8-17(13)7-11-5-10(3)18-16-11/h5-6,8-9,12H,4,7,14H2,1-3H3
InChIKeyBJSLKGCBSJRZEQ-UHFFFAOYSA-N
XLogP2.27
TPSA69.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazol-4-yl]butan-1-amine?
The IUPAC name of 3-methyl-1-[3-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazol-4-yl]butan-1-amine (CID 114704584) is 3-methyl-1-[3-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazol-4-yl]butan-1-amine.
What is the SMILES notation for 3-methyl-1-[3-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazol-4-yl]butan-1-amine?
The canonical SMILES for 3-methyl-1-[3-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazol-4-yl]butan-1-amine is Cc1cc(Cn2cncc2C(N)CC(C)C)no1.
What is the InChIKey of 3-methyl-1-[3-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazol-4-yl]butan-1-amine?
The InChIKey is BJSLKGCBSJRZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-9(2)4-12(14)13-6-15-8-17(13)7-11-5-10(3)18-16-11/h5-6,8-9,12H,4,7,14H2,1-3H3.
What are the key properties of 3-methyl-1-[3-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazol-4-yl]butan-1-amine?
3-methyl-1-[3-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazol-4-yl]butan-1-amine has a molecular weight of 248.33 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazol-4-yl]butan-1-amine is sourced from PubChem (CID 114704584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).